NIST 06201417153D 1 1.00000 -3797.75573 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 6.3413 1.8719 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 3.3524 -1.0688 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8606 0.6142 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.0490 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 0.3309 -0.2596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.4475 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 0.9847 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -0.2795 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 1.2080 -0.5029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -1.3499 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 3.0169 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -1.4214 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.0903 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 7 9 1 0 8 10 1 0 1 3 1 0 3 6 2 0 6 8 1 0 8 7 2 0 7 4 1 0 1 4 2 0 4 11 1 0 6 12 1 0 10 13 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-06-20 > 1940-42-7 > B3LYP/6-31G* > 1.8739 debye > -3797.75572936 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 78.0079 0.0795 138.1143 0.0548 154.2898 0.0694 194.6695 0.2825 237.0357 0.3478 283.2630 4.0560 310.2471 0.2690 337.7783 0.2432 360.7204 2.3734 416.3648 118.7362 457.1842 0.1177 516.2319 7.7305 569.2990 19.0826 636.2593 0.0040 652.3376 47.5530 694.1505 1.0457 731.0289 19.8231 873.5536 10.0820 903.8814 22.2263 931.7034 17.6244 1073.1253 59.5845 1136.2184 31.7952 1228.8051 138.4092 1276.9532 19.7133 1300.5678 42.6284 1351.1424 88.6388 1437.3229 19.8686 1507.8752 218.7718 1612.0699 54.6233 1643.3547 23.5840 3239.7449 0.8650 3242.2348 0.4655 3697.6338 88.0610 > 1.07763 GHz 0.42801 GHz 0.30634 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$